Explaining Spectral asymmetries and excitonic characters of the core pigment pairs in the bacterial reaction center using a screened range-separated hybrid functional H Aksu, A Schubert, E Geva, BD Dunietz
The Journal of Physical Chemistry B 123 (42), 8970-8975, 2019
31 2019 Application of combined Hartree-Fock-Roothaan theory to atoms with an arbitrary number of closed and open shells of any symmetry II Guseinov, BA Mamedov, M Ertürk, H Aksu, E Şahin
Few-Body Systems 41, 211-220, 2007
20 2007 Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine/ J Tinnin, S Bhandari, P Zhang, H Aksu, B Maiti, E Geva, BD Dunietz, ...
Physical Review Applied 13 (5), 054075, 2020
17 2020 On the role of the special pair in photosystems as a charge transfer rectifier H Aksu, A Schubert, S Bhandari, A Yamada, E Geva, BD Dunietz
The Journal of Physical Chemistry B 124 (10), 1987-1994, 2020
17 2020 Photoinduced Charge Transfer in Linear Zn and Au-Ligated Symmetric and Asymmetric Bacteriochlorin Dyads: A Computational Study H Aksu, B Maiti, M Ptaszek, BD Dunietz
The Journal of Chemical Physics 153, 134111 https://doi.org/10.1063/5.00236, 2020
15 2020 How well does a solvated octa-acid capsule shield the embedded chromophore? A computational analysis based on an anisotropic dielectric continuum model H Aksu, SK Paul, JM Herbert, BD Dunietz
The Journal of Physical Chemistry B 124 (32), 6998-7004, 2020
9 2020 Electronic Spectra of C60 Films Using Screened Range Separated Hybrid Functionals C Chakravarty, H Aksu, B Maiti, B Dunietz
The Journal of Physical Chemistry A 10.1021/acs.jpca.1c04908, 2021
8 2021 On the Interplay between Electronic Structure and Polarizable Force Fields When Calculating Solution-Phase Charge-Transfer Rates J Han, P Zhang, H Aksu, B Maiti, X Sun, E Geva, BD Dunietz, MS Cheung
J. Chem. Theory Comput. 2020, 16, 10, 6481–6490 https://dx.doi.org/10.1021 …, 2020
8 2020 Calculations of Isoelectronic Series of He Using Noninteger n ‐Slater Type Orbitals in Single and Double Zeta Approximations I Guseinov, M ERTÜRK, E Sahin, H AKSU
Chinese Journal of Chemistry 26 (1), 213-215, 2008
8 2008 Role of dielectric screening in calculating excited states of solvated azobenzene: a benchmark study comparing quantum embedding and polarizable continuum model for … C Chakravarty, H Aksu, JA Martinez B, P Ramos, M Pavanello, ...
The Journal of Physical Chemistry Letters 13 (22), 4849-4855, 2022
7 2022 CTRAMER: An open source software package for correlating interfacial charge transfer rate constants with donor acceptor geometries in organic photovoltaic materials J Tinnin, H Aksu, Z Tong, P Zhang, E Geva, BD Dunietz, X Sun, ...
The Journal of Chemical Physics, https://doi.org/10.1063/5.0050574 154, 214108, 2021
7 2021 Ground state energy calculations of isoelectronic series of He in double-zeta approximation using Coulomb potential with noninteger indices GI Israfil, A Hüseyin
Chinese Physics Letters 25 (3), 896, 2008
7 2008 Achieving Predictive Description of Negative Differential Resistance in Molecular Junctions Using a Range‐Separated Hybrid Functional S Bhandari, A Yamada, A Hoskins, J Payne, H Aksu, BD Dunietz
Advanced Theory and Simulations https://doi.org/10.1002/adts.202000016, 2000016, 2020
6 2020 Calculation of negative ions of B, C, N, O and F using noninteger n Slater type orbitals II Guseinov, M Ertürk, E Şahin, H Aksu, A Bağcı
Journal of the Chinese Chemical Society 55 (2), 303-306, 2008
5 2008 Quantum transport through a Coulomb blockaded quantum emitter coupled to a plasmonic dimer A Goker, H Aksu
Physical Chemistry Chemical Physics 18 (3), 1980-1991, 2016
4 2016 Second-order Brillouin-Wigner perturbation theory: size-extensivity correction H Aksu
Theoretical Chemistry Accounts 131, 1-6, 2012
3 2012 Antioxidative Triplet Excitation Energy Transfer in Bacterial Reaction Center Using a Screened Range Separated Hybrid Functional K Begam, H Aksu, BD Dunietz
The Journal of Physical Chemistry B 128 (18), 4315-4324, 2024
2 2024 Heat Flow Enhancement in a Nanoscale Plasmonic Junction Induced by Kondo Resonances and Electron-Phonon Coupling A Goker, H Aksu, BD Dunietz
Physica E: Low-dimensional Systems and Nanostructures https://doi.org/10 …, 2020
1 2020 An alternative approximation to state-specific multireference second-order Brillouin-Wigner perturbation theory: size-extensivity correction H Aksu
Theoretical Chemistry Accounts 132 (3), 1325, 2013
1 2013 Anisotropic Dielectric Screened Range-Separated Hybrid Density Functional Theory Calculations of Charge Transfer States across an Anthracene–TCNQ Donor–Acceptor Interface C Chakravarty, MAC Saller, H Aksu, BD Dunietz
Journal of Chemical Theory and Computation 20 (24), 10751-10758, 2024
2024 
Barry DunietzKent State UniversityBestätigte E-Mail-Adresse bei kent.edu